methyl cis-4-hydroxy-1-methyl-cyclohexanecarboxylate - ≥97% , CAS No.87787-05-1

CAS: 87787-05-1 Cat. No.: M634859 Formula: C₉H₁₆O₃ Molecular Weight: 172.22 PubChem CID: 13236236

GRADE & PURITY ≥97%

Synonyms

BAGVQRARNBDKOA-UHFFFAOYSA-N | Cyclohexanecarboxylic acid, 4-hydroxy-1-methyl-, methyl ester, cis- | P15006 | METHYL TRANS-4-HYDROXY-1-METHYLCYCLOHEXANECARBOXYLATE | methyl trans-4-hydroxy-1-methyl-cyclohexanecarboxylate | 4-hydroxy-1-methylcyclohexanecarb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BAGVQRARNBDKOA-UHFFFAOYSA-N | Cyclohexanecarboxylic acid, 4-hydroxy-1-methyl-, methyl ester, cis- | P15006 | METHYL TRANS-4-HYDROXY-1-METHYLCYCLOHEXANECARBOXYLATE | methyl trans-4-hydroxy-1-methyl-cyclohexanecarboxylate | 4-hydroxy-1-methylcyclohexanecarb

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1(CCC(CC1)O)C(=O)OC
• IUPAC Name: methyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
• InChIKey: BAGVQRARNBDKOA-UHFFFAOYSA-N
• INCHI: 1S/C9H16O3/c1-9(8(11)12-2)5-3-7(10)4-6-9/h7,10H,3-6H2,1-2H3
• Isomeric SMILES: CC1(CCC(CC1)O)C(=O)OC
• Alternate CAS: 87787-05-1
• PubChem CID: 13236236
• Molecular Weight: 172.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Methyl esters Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Methyl ester - Cyclic alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 87787-05-1, the molecular formula is C9H16O3, and the molecular weight is 172.22 g/mol. InChIKey BAGVQRARNBDKOA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.